Molecule card · MolClass #17675

1943325

1943325: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 17675
InChIKey: LDBRLTOWTSAQJF-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCCN2C(=O)C(C)SC2(c1ccccc1[N+](=O)[O-])
Standard InChI: InChI=1S/C17H25N3O3S/c1-4-18(5-2)11-8-12-19-16(21)13(3)24-17(19)14-9-6-7-10-15(14)20(22)23/h6-7,9-10,13,17H,4-5,8,11-12H2,1-3H3
Stored Murcko scaffold: [N]1[CH]CSC1c2ccccc2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.378; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1943325